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{
"id": "mp-1042378",
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{
"id": "mp-1042377",
"created_at": "2022-09-04T14:42:28.149930Z",
"structure_string": "Mg8 Sn8 Bi8 O40\n1.0\n5.303135 0.000000 0.000000\n0.000000 10.370845 0.000000\n0.000000 0.000000 15.423936\nMg Sn Bi O\n8 8 8 40\ndirect\n0.534720 0.378800 0.564323 Mg\n0.034720 0.121200 0.564323 Mg\n0.034720 0.621200 0.935677 Mg\n0.965280 0.378800 0.064323 Mg\n0.465280 0.121200 0.064323 Mg\n0.965280 0.878800 0.435677 Mg\n0.465280 0.621200 0.435677 Mg\n0.534720 0.878800 0.935677 Mg\n0.046851 0.377074 0.434235 Sn\n0.453149 0.877074 0.565765 Sn\n0.953149 0.622926 0.565765 Sn\n0.546851 0.122926 0.434235 Sn\n0.953149 0.122926 0.934235 Sn\n0.046851 0.877074 0.065765 Sn\n0.453149 0.377074 0.934235 Sn\n0.546851 0.622926 0.065765 Sn\n0.988673 0.857309 0.757124 Bi\n0.011327 0.142691 0.242876 Bi\n0.511327 0.357309 0.242876 Bi\n0.011327 0.642691 0.257124 Bi\n0.488673 0.142691 0.742876 Bi\n0.488673 0.642691 0.757124 Bi\n0.511327 0.857309 0.257124 Bi\n0.988673 0.357309 0.742876 Bi\n0.857083 0.306990 0.321341 O\n0.241591 0.001947 0.974091 O\n0.258409 0.501947 0.025909 O\n0.316434 0.798152 0.833184 O\n0.183566 0.298152 0.166816 O\n0.857083 0.806990 0.178659 O\n0.183566 0.798152 0.333184 O\n0.642917 0.806990 0.678659 O\n0.241591 0.501947 0.525909 O\n0.142917 0.693010 0.678659 O\n0.642917 0.306990 0.821341 O\n0.814428 0.241460 0.491412 O\n0.741591 0.998053 0.525909 O\n0.683566 0.701848 0.333184 O\n0.255653 0.995905 0.153776 O\n0.741591 0.498053 0.974091 O\n0.142917 0.193010 0.821341 O\n0.816434 0.201848 0.666816 O\n0.314428 0.758540 0.008588 O\n0.258409 0.001947 0.474091 O\n0.185572 0.758540 0.508588 O\n0.744347 0.004095 0.846224 O\n0.683566 0.201848 0.166816 O\n0.755653 0.004095 0.346224 O\n0.185572 0.258540 0.991412 O\n0.314428 0.258540 0.491412 O\n0.758409 0.498053 0.474091 O\n0.758409 0.998053 0.025909 O\n0.755653 0.504095 0.153776 O\n0.685572 0.741460 0.508588 O\n0.685572 0.241460 0.991412 O\n0.814428 0.741460 0.008588 O\n0.744347 0.504095 0.653776 O\n0.816434 0.701848 0.833184 O\n0.316434 0.298152 0.666816 O\n0.255653 0.495905 0.346224 O\n0.244347 0.495905 0.846224 O\n0.357083 0.193010 0.321341 O\n0.244347 0.995905 0.653776 O\n0.357083 0.693010 0.178659 O\n",
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"formula_full": "Mg8 Sn8 Bi8 O40",
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{
"id": "mp-1042375",
"created_at": "2022-09-04T14:43:15.328898Z",
"structure_string": "Ca2 Cr4 O14\n1.0\n7.141682 0.000000 0.000000\n0.000000 6.903797 0.000000\n0.000000 2.679621 7.692637\nCa Cr O\n2 4 14\ndirect\n0.123879 0.123430 0.342493 Ca\n0.623879 0.876570 0.657507 Ca\n0.142691 0.897667 0.789129 Cr\n0.642691 0.102333 0.210871 Cr\n0.675039 0.327973 0.799888 Cr\n0.175039 0.672027 0.200112 Cr\n0.351202 0.619419 0.327689 O\n0.851202 0.380581 0.672311 O\n0.776867 0.062866 0.389765 O\n0.276867 0.937134 0.610235 O\n0.038740 0.468015 0.247686 O\n0.538740 0.531985 0.752314 O\n0.435014 0.183697 0.248305 O\n0.935014 0.816303 0.751695 O\n0.065919 0.875039 0.217640 O\n0.565919 0.124961 0.782360 O\n0.250061 0.729425 0.977141 O\n0.750061 0.270575 0.022859 O\n0.115531 0.110733 0.821829 O\n0.615531 0.889267 0.178171 O\n",
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{
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"created_at": "2022-09-04T14:45:38.438263Z",
"structure_string": "Re8 Bi8 O40\n1.0\n6.304800 0.000000 0.000000\n0.000000 12.508738 0.000000\n0.000000 0.000000 16.923317\nRe Bi O\n8 8 40\ndirect\n0.985985 0.394636 0.387954 Re\n0.514015 0.894636 0.612046 Re\n0.014015 0.605364 0.612046 Re\n0.485985 0.105364 0.387954 Re\n0.014015 0.105364 0.887954 Re\n0.985985 0.894636 0.112046 Re\n0.514015 0.394636 0.887954 Re\n0.485985 0.605364 0.112046 Re\n0.950716 0.822638 0.788450 Bi\n0.049284 0.177362 0.211550 Bi\n0.549284 0.322638 0.211550 Bi\n0.049284 0.677362 0.288450 Bi\n0.450716 0.177362 0.711550 Bi\n0.450716 0.677362 0.788450 Bi\n0.549284 0.822638 0.288450 Bi\n0.950716 0.322638 0.711550 Bi\n0.917433 0.303887 0.309003 O\n0.244049 0.051248 0.926580 O\n0.255951 0.551248 0.073420 O\n0.239455 0.781557 0.844113 O\n0.260545 0.281557 0.155887 O\n0.917433 0.803887 0.190997 O\n0.260545 0.781557 0.344113 O\n0.582567 0.803887 0.690997 O\n0.244049 0.551248 0.573420 O\n0.082567 0.696113 0.690997 O\n0.582567 0.303887 0.809003 O\n0.622562 0.171156 0.461710 O\n0.744049 0.948752 0.573420 O\n0.760545 0.718443 0.344113 O\n0.143098 0.000475 0.150710 O\n0.744049 0.448752 0.926580 O\n0.082567 0.196113 0.809003 O\n0.739455 0.218443 0.655887 O\n0.122562 0.828844 0.038290 O\n0.255951 0.051248 0.426580 O\n0.377438 0.828844 0.538290 O\n0.856902 0.999525 0.849290 O\n0.760545 0.218443 0.155887 O\n0.643098 0.999525 0.349290 O\n0.377438 0.328844 0.961710 O\n0.122562 0.328844 0.461710 O\n0.755951 0.448752 0.426580 O\n0.755951 0.948752 0.073420 O\n0.643098 0.499525 0.150710 O\n0.877438 0.671156 0.538290 O\n0.877438 0.171156 0.961710 O\n0.622562 0.671156 0.038290 O\n0.856902 0.499525 0.650710 O\n0.739455 0.718443 0.844113 O\n0.239455 0.281557 0.655887 O\n0.143098 0.500475 0.349290 O\n0.356902 0.500475 0.849290 O\n0.417433 0.196113 0.309003 O\n0.356902 0.000475 0.650710 O\n0.417433 0.696113 0.190997 O\n",
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{
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{
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{
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"id": "mp-1042360",
"created_at": "2022-09-04T14:41:34.256019Z",
"structure_string": "Ca8 Bi8 Sb8 O40\n1.0\n5.667116 0.000000 0.000000\n0.000000 11.605740 0.000000\n0.000000 0.000000 16.369966\nCa Bi Sb O\n8 8 8 40\ndirect\n0.499424 0.359757 0.552777 Ca\n0.999424 0.140243 0.552777 Ca\n0.999424 0.640243 0.947223 Ca\n0.000576 0.359757 0.052777 Ca\n0.500576 0.140243 0.052777 Ca\n0.000576 0.859757 0.447223 Ca\n0.500576 0.640243 0.447223 Ca\n0.499424 0.859757 0.947223 Ca\n0.950329 0.842404 0.772933 Bi\n0.049671 0.157596 0.227067 Bi\n0.549671 0.342404 0.227067 Bi\n0.049671 0.657596 0.272933 Bi\n0.450329 0.157596 0.727067 Bi\n0.450329 0.657596 0.772933 Bi\n0.549671 0.842404 0.272933 Bi\n0.950329 0.342404 0.727067 Bi\n0.984673 0.400911 0.404055 Sb\n0.515327 0.900911 0.595945 Sb\n0.015327 0.599089 0.595945 Sb\n0.484673 0.099089 0.404055 Sb\n0.015327 0.099089 0.904055 Sb\n0.984673 0.900911 0.095945 Sb\n0.515327 0.400911 0.904055 Sb\n0.484673 0.599089 0.095945 Sb\n0.930233 0.325463 0.300657 O\n0.311424 0.043495 0.939764 O\n0.188576 0.543495 0.060236 O\n0.240524 0.767982 0.847188 O\n0.259476 0.267982 0.152812 O\n0.930233 0.825463 0.199343 O\n0.259476 0.767982 0.347188 O\n0.569767 0.825463 0.699343 O\n0.311424 0.543495 0.560236 O\n0.069767 0.674537 0.699343 O\n0.569767 0.325463 0.800657 O\n0.648653 0.193187 0.479331 O\n0.811424 0.956505 0.560236 O\n0.759476 0.732018 0.347188 O\n0.176745 0.030823 0.127034 O\n0.811424 0.456505 0.939764 O\n0.069767 0.174537 0.800657 O\n0.740524 0.232018 0.652812 O\n0.148653 0.806813 0.020669 O\n0.188576 0.043495 0.439764 O\n0.351347 0.806813 0.520669 O\n0.823255 0.969177 0.872966 O\n0.759476 0.232018 0.152812 O\n0.676745 0.969177 0.372966 O\n0.351347 0.306813 0.979331 O\n0.148653 0.306813 0.479331 O\n0.688576 0.456505 0.439764 O\n0.688576 0.956505 0.060236 O\n0.676745 0.469177 0.127034 O\n0.851347 0.693187 0.520669 O\n0.851347 0.193187 0.979331 O\n0.648653 0.693187 0.020669 O\n0.823255 0.469177 0.627034 O\n0.740524 0.732018 0.847188 O\n0.240524 0.267982 0.652812 O\n0.176745 0.530823 0.372966 O\n0.323255 0.530823 0.872966 O\n0.430233 0.174537 0.300657 O\n0.323255 0.030823 0.627034 O\n0.430233 0.674537 0.199343 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Ca",
"Bi",
"Sb",
"O"
],
"chemical_system": "Bi-Ca-O-Sb",
"density": 5.5623089967273085,
"density_atomic": 0.059442526125739414,
"volume": 1076.6702590098562,
"volume_molar": 10.131031018535957,
"formula_full": "Ca8 Bi8 Sb8 O40",
"formula_reduced": "CaBiSbO5",
"formula_anonymous": "ABCD5",
"energy": -419.61608603,
"energy_per_atom": -6.55650134421875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -392.13608603,
"band_gap": 2.3346,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001071,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.485000Z",
"spacegroup": 61
}
]
}